[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium

C18H22N3O3S+ — CID 6969740

IUPAC[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1O
InChIInChI=1S/C18H21N3O3S/c1-3-21(4-2)12-13-11-14(9-10-16(13)22)19-18-15-7-5-6-8-17(15)25(23,24)20-18/h5-11,22H,3-4,12H2,1-2H3,(H,19,20)/p+1
InChIKeyMHCJXDVIRHEPPX-UHFFFAOYSA-O
MW360.46 g/mol
LogP1.38
Rot. Bonds5

About [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium

[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium (PubChem CID 6969740) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium
PubChem CID6969740
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1O
InChIInChI=1S/C18H21N3O3S/c1-3-21(4-2)12-13-11-14(9-10-16(13)22)19-18-15-7-5-6-8-17(15)25(23,24)20-18/h5-11,22H,3-4,12H2,1-2H3,(H,19,20)/p+1
InChIKeyMHCJXDVIRHEPPX-UHFFFAOYSA-O
XLogP1.38
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium?
The IUPAC name of [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium (CID 6969740) is [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium.
What is the SMILES notation for [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium?
The canonical SMILES for [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium is CC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1O.
What is the InChIKey of [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium?
The InChIKey is MHCJXDVIRHEPPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-3-21(4-2)12-13-11-14(9-10-16(13)22)19-18-15-7-5-6-8-17(15)25(23,24)20-18/h5-11,22H,3-4,12H2,1-2H3,(H,19,20)/p+1.
What are the key properties of [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium?
[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium has a molecular weight of 360.46 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium is sourced from PubChem (CID 6969740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).